3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-carboxamide

C12H13N7O3S — CID 139974241

IUPAC3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-carboxamide
SMILESCN(C)C(=O)n1cnc(S(=O)(=O)Cc2cn3cccnc3n2)n1
InChIInChI=1S/C12H13N7O3S/c1-17(2)12(20)19-8-14-11(16-19)23(21,22)7-9-6-18-5-3-4-13-10(18)15-9/h3-6,8H,7H2,1-2H3
InChIKeyQUDKODUFPZOAGK-UHFFFAOYSA-N
MW335.35 g/mol
LogP-0.18
Rot. Bonds3

About 3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-carboxamide

3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-carboxamide (PubChem CID 139974241) has the molecular formula C12H13N7O3S and a molecular weight of 335.35 g/mol. Its IUPAC name is 3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-carboxamide
PubChem CID139974241
Molecular FormulaC12H13N7O3S
Molecular Weight335.35 g/mol
Exact Mass335.08
IUPAC Name3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-carboxamide
SMILESCN(C)C(=O)n1cnc(S(=O)(=O)Cc2cn3cccnc3n2)n1
InChIInChI=1S/C12H13N7O3S/c1-17(2)12(20)19-8-14-11(16-19)23(21,22)7-9-6-18-5-3-4-13-10(18)15-9/h3-6,8H,7H2,1-2H3
InChIKeyQUDKODUFPZOAGK-UHFFFAOYSA-N
XLogP-0.18
TPSA115.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-carboxamide?
The IUPAC name of 3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-carboxamide (CID 139974241) is 3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-carboxamide is CN(C)C(=O)n1cnc(S(=O)(=O)Cc2cn3cccnc3n2)n1.
What is the InChIKey of 3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-carboxamide?
The InChIKey is QUDKODUFPZOAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7O3S/c1-17(2)12(20)19-8-14-11(16-19)23(21,22)7-9-6-18-5-3-4-13-10(18)15-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-carboxamide?
3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-carboxamide has a molecular weight of 335.35 g/mol, XLogP of -0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 139974241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).